Search Results - "Morgado, Claudio A."

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules by Morgado, Claudio A, McNamara, Jonathan P, Hillier, Ian H, Burton, Neil A, Vincent, Mark A

“…We describe the use of density functional theory (DFT-D) and semiempirical (AM1-D and PM3-D) methods having an added empirical dispersion correction, to treat…”
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Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions by Morgado, Claudio A, Jurecka, Petr, Svozil, Daniel, Hobza, Pavel, Sponer, Jirí

“…We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to…”
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Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes by Morgado, Claudio A, Svozil, Daniel, Turner, Douglas H, Šponer, Jiří

“…Preceding NMR experiments show that the conformation of tandem GA base pairs, an important recurrent non-canonical building block in RNA duplexes, is context…”
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Comment on “Computational Model for Predicting Experimental RNA and DNA Nearest-Neighbor Free Energy Rankings” by Šponer, Jiří, Morgado, Claudio A, Svozil, Daniel

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Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description by Morgado, Claudio A, Jurečka, Petr, Svozil, Daniel, Hobza, Pavel, Šponer, Jiří

“…We have carried out reference quantum-chemical calculations for about 100 geometries of the uracil dimer in stacked conformations. The calculations have been…”
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The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections by Sharma, Raman, McNamara, Jonathan P, Raju, Rajesh K, Vincent, Mark A, Hillier, Ian H, Morgado, Claudio A

“…Density functional theory (DFT-D) and semi-empirical (PM3-D) methods having an added dispersion correction have been used to study stabilising…”
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The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections by McNamara, Jonathan P, Sharma, Raman, Vincent, Mark A, Hillier, Ian H, Morgado, Claudio A

“…Density functional theory (DFT-D) and semi-empirical (PM3-D) methods having an added empirical dispersion correction have been used to study the binding of a…”
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The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations by Vincent, Mark A, Hillier, Ian H, Morgado, Claudio A, Burton, Neil A, Shan, Xiao

“…We have investigated, using both ab initio and density functional theory methods, the minimum energy structures and corresponding binding energies of the van…”
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A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions by Morgado, Claudio A, Hillier, Ian H, Burton, Neil A, McDouall, Joseph J W

“…The interaction of the fluorinated benzyl ring of a series of inhibitors of carbonic anhydrase II (CAII), fluorine-substituted…”
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The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes by Mohr, Matthias, McNamara, Jonathan P, Wang, Hong, Rajeev, Surendran A, Ge, Jun, Morgado, Claudio A, Hillier, Ian H

“…The electronic structure of molecular systems containing transition metal atoms is traditionally studied using methods based on density functional theory…”
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Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin by Szórád, János J., Faragó, Eszter P., Rágyanszki, Anita, Cimino, Franco A., Fiser, Béla, Owen, Michael C., Jójárt, Balázs, Morgado, Claudio A., Szőri, Milán, Jensen, Svend J. Knak, Csizmadia, Imre G., Viskolcz, Béla

“…•Variants and epimers of the human pentapeptide opiorphin are studied theoretically.•Most of the epimers exhibit no well-defined secondary…”
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An excess electron trapped in molecular tweezers: ab initio study by Jalbout, Abraham F., Morgado, Claudio A., Adamowicz, Ludwik

“…In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF…”
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The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations by Morgado, Claudio A., Mcnamara, Jonathan P., Hillier, Ian H., Sundararajan, Mahesh

“…Density functional methods have been successful in studying the electronic structure of molecular systems containing transition metal atoms, such as…”
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Stabilization of an excess electron on uracil by a pair of HF molecules: ab initio study by Morgado, Claudio A., Pichugin, K.Y., Adamowicz, Ludwik

“…Two HF molecules can stabilize an excess electron in an uracil anion in a covalent π state or in a diffuse σ state by directly interacting with the electron…”
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Computational Modelling of Intermolecular Interactions in Biological Systems by Morgado, Claudio A

“…The intermolecular interactions that occur in biomacromolecules are often determined by the interplay of electrostatic interactions, short-range repulsions and…”
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